BioLiP

PDB

BioLiP

PDB CCD ID:

BHM

Number of entries in BioLiP:

Chemical formula:

C11 H10 Br F3 N2 O4

InChI:

InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1

InChIKey:

QDSWNDMHSBZXKX-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
OpenEye OEToolkits 1.5.0	C[C@](CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
CACTVS 3.341	C[C](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
CACTVS 3.341	C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
ACDLabs 10.04	O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F)C(O)(C)CBr

Name:

(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

ChEMBL:

CHEMBL296323

DrugBank:

DB07454

ZINC:

ZINC000013581050

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).